2-(Boc-amino)-2-(3-thiophenyl)acetic acid

Base Information

• Chemical Name: 2-(Boc-amino)-2-(3-thiophenyl)acetic acid
• CAS No.: 40512-57-0
• Molecular Formula: C11H15 N O4 S
• Molecular Weight: 257.3061
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID80370374
• Mol file: 40512-57-0.mol

Synonyms:40512-57-0;2-(BOC-AMINO)-2-(3-THIOPHENYL)ACETIC ACID;N-BOC-Amino-(3-thienyl)acetic acid;2-((tert-Butoxycarbonyl)amino)-2-(thiophen-3-yl)acetic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylacetic acid;MFCD02683176;Boc-(R)-3-Thienylglycine;4-Bromo-2,2-bipyridine;SCHEMBL1105000;DTXSID80370374;TERT-BUTOXYCARBONYLAMINO-THIOPHEN-3-YL-ACETIC ACID;VJYLMXXKPBZDHN-UHFFFAOYSA-N;a-(Boc-amino)3-thiopheneacetic acid;AKOS013465801;AB12431;CS-11338;SY016296;EN300-705820;A873312;[(TERT-BUTOXYCARBONYL)AMINO](THIOPHEN-3-YL)ACETIC ACID;1,1-DIOXIDO-2,3-DIHYDROTHIEN-3-YLAMINEHYDROCHLORIDE;2-{[(tert-butoxy)carbonyl]amino}-2-(thiophen-3-yl)acetic acid;(+/-)-2-(tert-butoxycarbonylamino)-2-(thiophen-3-yl)acetic acid;2-(Boc-amino)-2-(3-thiophenyl)acetic acid (Boc-DL-Gly(Thien-3-yl)-OH)

Chemical Property of 2-(Boc-amino)-2-(3-thiophenyl)acetic acid

Chemical Property:

• Appearance/Colour: white to off-white powder
• Vapor Pressure: 5.49E-08mmHg at 25°C
• Refractive Index: 1.5500 (estimate)
• Boiling Point: 425.2 °C at 760 mmHg
• PKA: 3.46±0.10(Predicted)
• Flash Point: 210.9 °C
• PSA: 103.87000
• Density: 1.273 g/cm³
• LogP: 2.78940
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 257.07217913
• Heavy Atom Count: 17
• Complexity: 300

Purity/Quality:

98%min ^*data from raw suppliers

2-((tert-Butoxycarbonyl)amino)-2-(thiophen-3-yl)aceticacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 37/39-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)NC(C1=CSC=C1)C(=O)O

Technology Process of 2-(Boc-amino)-2-(3-thiophenyl)acetic acid

There total 1 articles about 2-(Boc-amino)-2-(3-thiophenyl)acetic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 68.0%

di-tert-butyl dicarbonate (24424-99-5) + DL-α-amino-3-thiopheneacetic acid (38150-49-1) → (±)-2-(tert-butoxycarbonylamino)-2-(thiophen-3-yl)acetic acid (40512-57-0,910309-12-5)

Guidance literature:

With sodium hydroxide; triethylamine;

Reference yield: 88.0%

(±)-2-(tert-butoxycarbonylamino)-2-(thiophen-3-yl)acetic acid (40512-57-0,910309-12-5) + o-toluidine (95-53-4) → tert-butyl [1-(2-methylphenylcarbamoyl)-1-(3-thiophenyl)methyl]carbamate (672961-84-1)

Guidance literature:

With 4-methyl-morpholine; isobutyl chloroformate;

Reference yield:

(±)-2-(tert-butoxycarbonylamino)-2-(thiophen-3-yl)acetic acid (40512-57-0,910309-12-5) → 5-(2-Fluoro-phenyl)-3-thiophen-3-yl-1,3-dihydro-benzo[e][1,4]diazepin-2-one (103342-93-4)

Guidance literature:

Multi-step reaction with 3 steps

1: dicyclohexylcarbodiimide (DCC) / tetrahydrofuran; CH₂Cl₂ / Ambient temperature

2: HCl(g) / ethyl acetate / 0.33 h

3: aq. NaOH / methanol / 72 h / Ambient temperature

With hydrogenchloride; sodium hydroxide; dicyclohexyl-carbodiimide; In tetrahydrofuran; methanol; dichloromethane; ethyl acetate;

DOI:10.1021/jm00390a019

upstream raw materials:

di-tert-butyl dicarbonate

DL-α-amino-3-thiopheneacetic acid

Downstream raw materials:

{[2-(2-Fluoro-benzoyl)-phenylcarbamoyl]-thiophen-3-yl-methyl}-carbamic acid tert-butyl ester

5-(2-Fluoro-phenyl)-3-thiophen-3-yl-1,3-dihydro-benzo[e][1,4]diazepin-2-one

tert-butyl [1-(2-methylphenylcarbamoyl)-1-(3-thiophenyl)methyl]carbamate

Refernces